REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2ieo_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIIIEIAGHK AIGTVLVGPT PVNVIGRNLL TQIGATLNF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.301 177.300 0.002 0.000 1.155 1 P CA 0.000 63.109 63.100 0.015 0.000 0.800 1 P CB 0.000 31.712 31.700 0.020 0.000 0.726 2 Q N 0.824 120.629 119.800 0.009 0.000 2.347 2 Q HA 0.636 4.976 4.340 -0.001 0.000 0.262 2 Q C -1.012 174.994 176.000 0.010 0.000 0.980 2 Q CA -0.583 55.224 55.803 0.006 0.000 0.867 2 Q CB 0.779 29.524 28.738 0.011 0.000 1.242 2 Q HN 0.361 nan 8.270 nan 0.000 0.453 3 I N 4.223 124.793 120.570 0.000 0.000 2.330 3 I HA 0.263 4.433 4.170 -0.001 0.000 0.289 3 I C 0.555 176.664 176.117 -0.015 0.000 1.001 3 I CA -0.700 60.602 61.300 0.003 0.000 1.193 3 I CB 1.634 39.633 38.000 -0.002 0.000 1.345 3 I HN 0.686 nan 8.210 nan 0.000 0.461 4 T N 3.502 118.055 114.554 -0.001 0.000 2.788 4 T HA 0.459 4.808 4.350 -0.001 0.000 0.280 4 T C 0.496 175.145 174.700 -0.085 0.000 0.984 4 T CA -0.565 61.495 62.100 -0.067 0.000 0.972 4 T CB 1.290 70.133 68.868 -0.041 0.000 1.039 4 T HN 0.487 nan 8.240 nan 0.000 0.530 5 L N -0.576 120.512 121.223 -0.224 0.000 3.014 5 L HA 0.330 4.669 4.340 -0.001 0.000 0.263 5 L C 1.260 178.062 176.870 -0.114 0.000 1.207 5 L CA -0.537 54.207 54.840 -0.161 0.000 1.017 5 L CB -0.178 41.768 42.059 -0.189 0.000 1.360 5 L HN 0.765 nan 8.230 nan 0.000 0.560 6 W N 1.106 122.400 121.300 -0.009 0.000 2.374 6 W HA -0.076 4.583 4.660 -0.001 0.000 0.288 6 W C 1.227 177.740 176.519 -0.010 0.000 1.218 6 W CA 0.521 57.861 57.345 -0.009 0.000 1.245 6 W CB 0.230 29.687 29.460 -0.006 0.000 1.126 6 W HN -0.008 nan 8.180 nan 0.000 0.545 7 K N -0.031 120.494 120.400 0.209 0.000 2.352 7 K HA 0.383 4.702 4.320 -0.001 0.000 0.240 7 K C -0.112 176.525 176.600 0.061 0.000 1.017 7 K CA -1.123 55.234 56.287 0.117 0.000 0.851 7 K CB 1.493 34.053 32.500 0.102 0.000 1.261 7 K HN -0.328 nan 8.250 nan 0.000 0.451 8 R N 2.165 122.689 120.500 0.040 0.000 2.538 8 R HA 0.026 4.365 4.340 -0.001 0.000 0.282 8 R C -1.979 174.331 176.300 0.017 0.000 1.009 8 R CA -0.975 55.136 56.100 0.019 0.000 1.063 8 R CB -0.147 30.160 30.300 0.013 0.000 0.945 8 R HN 0.282 nan 8.270 nan 0.000 0.414 9 P HA 0.092 nan 4.420 nan 0.000 0.238 9 P C -0.697 176.605 177.300 0.004 0.000 1.794 9 P CA 0.161 63.263 63.100 0.004 0.000 1.088 9 P CB 0.155 31.850 31.700 -0.008 0.000 1.923 10 L N 3.130 124.359 121.223 0.009 0.000 2.334 10 L HA 0.575 4.914 4.340 -0.001 0.000 0.277 10 L C 0.842 177.718 176.870 0.010 0.000 1.075 10 L CA -0.879 53.965 54.840 0.008 0.000 0.804 10 L CB 1.682 43.746 42.059 0.009 0.000 1.174 10 L HN 0.124 nan 8.230 nan 0.000 0.438 11 V N -1.161 118.758 119.914 0.008 0.000 3.160 11 V HA 0.599 4.718 4.120 -0.001 0.000 0.310 11 V C -0.258 175.843 176.094 0.011 0.000 1.181 11 V CA -0.671 61.636 62.300 0.012 0.000 1.047 11 V CB 1.900 33.731 31.823 0.014 0.000 1.068 11 V HN 0.640 nan 8.190 nan 0.000 0.441 12 T N 3.825 118.388 114.554 0.014 0.000 2.806 12 T HA 0.701 5.051 4.350 -0.001 0.000 0.290 12 T C -0.036 174.672 174.700 0.013 0.000 0.966 12 T CA 0.065 62.171 62.100 0.011 0.000 1.060 12 T CB 0.578 69.452 68.868 0.010 0.000 0.927 12 T HN 0.955 nan 8.240 nan 0.000 0.485 13 I N -0.206 120.368 120.570 0.008 0.000 2.846 13 I HA 0.771 4.940 4.170 -0.001 0.000 0.307 13 I C -0.690 175.427 176.117 0.001 0.000 1.053 13 I CA -1.234 60.070 61.300 0.008 0.000 1.050 13 I CB 2.193 40.196 38.000 0.004 0.000 1.239 13 I HN 0.343 nan 8.210 nan 0.000 0.439 14 K N 5.027 125.427 120.400 0.001 0.000 2.376 14 K HA 0.691 5.011 4.320 -0.001 0.000 0.257 14 K C -1.779 174.815 176.600 -0.010 0.000 0.939 14 K CA -0.726 55.557 56.287 -0.006 0.000 0.809 14 K CB 2.164 34.661 32.500 -0.004 0.000 1.121 14 K HN 0.814 nan 8.250 nan 0.000 0.425 15 I N 2.449 123.007 120.570 -0.020 0.000 2.644 15 I HA 0.322 4.491 4.170 -0.001 0.000 0.291 15 I C 0.278 176.369 176.117 -0.042 0.000 1.180 15 I CA 0.051 61.333 61.300 -0.030 0.000 1.040 15 I CB 1.765 39.743 38.000 -0.037 0.000 1.255 15 I HN 0.867 nan 8.210 nan 0.000 0.422 16 G N 4.626 113.398 108.800 -0.047 0.000 2.258 16 G HA2 -0.141 3.819 3.960 -0.001 0.000 0.274 16 G HA3 -0.141 3.819 3.960 -0.001 0.000 0.274 16 G C 1.054 175.931 174.900 -0.037 0.000 1.021 16 G CA 0.590 45.658 45.100 -0.053 0.000 0.798 16 G HN 2.129 nan 8.290 nan 0.000 0.507 17 G N -2.144 106.641 108.800 -0.026 0.000 2.179 17 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.260 17 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.260 17 G C 0.182 175.071 174.900 -0.019 0.000 0.977 17 G CA 1.046 46.134 45.100 -0.020 0.000 0.641 17 G HN 1.184 nan 8.290 nan 0.000 0.533 18 Q N -0.406 119.381 119.800 -0.023 0.000 2.312 18 Q HA 0.691 5.030 4.340 -0.001 0.000 0.263 18 Q C -0.002 175.987 176.000 -0.017 0.000 0.995 18 Q CA -0.747 55.043 55.803 -0.021 0.000 0.853 18 Q CB 1.981 30.702 28.738 -0.028 0.000 1.300 18 Q HN 0.334 nan 8.270 nan 0.000 0.448 19 L N 2.521 123.736 121.223 -0.013 0.000 2.326 19 L HA 0.465 4.804 4.340 -0.001 0.000 0.278 19 L C -0.137 176.726 176.870 -0.010 0.000 1.092 19 L CA -0.062 54.772 54.840 -0.010 0.000 0.810 19 L CB 0.650 42.705 42.059 -0.006 0.000 1.153 19 L HN 0.432 nan 8.230 nan 0.000 0.439 20 K N 1.901 122.295 120.400 -0.009 0.000 2.512 20 K HA 0.485 4.804 4.320 -0.001 0.000 0.263 20 K C -1.317 175.280 176.600 -0.005 0.000 0.966 20 K CA -1.058 55.223 56.287 -0.009 0.000 0.851 20 K CB 2.287 34.779 32.500 -0.014 0.000 1.395 20 K HN 0.270 nan 8.250 nan 0.000 0.440 21 E N 0.739 120.937 120.200 -0.005 0.000 2.231 21 E HA 0.647 4.996 4.350 -0.001 0.000 0.277 21 E C -1.104 175.494 176.600 -0.003 0.000 0.999 21 E CA -0.570 55.829 56.400 -0.002 0.000 0.827 21 E CB 1.897 31.597 29.700 -0.000 0.000 1.101 21 E HN 0.662 nan 8.360 nan 0.000 0.393 22 A N 2.067 124.886 122.820 -0.001 0.000 2.572 22 A HA 0.569 4.888 4.320 -0.001 0.000 0.295 22 A C -1.498 176.085 177.584 -0.002 0.000 1.072 22 A CA -0.715 51.320 52.037 -0.003 0.000 0.691 22 A CB 1.117 20.115 19.000 -0.003 0.000 1.291 22 A HN 0.428 nan 8.150 nan 0.000 0.404 23 L N 1.527 122.747 121.223 -0.005 0.000 2.290 23 L HA 0.521 4.860 4.340 -0.001 0.000 0.284 23 L C -0.639 176.226 176.870 -0.008 0.000 1.078 23 L CA -0.163 54.673 54.840 -0.006 0.000 0.815 23 L CB 0.589 42.643 42.059 -0.008 0.000 1.162 23 L HN 0.575 nan 8.230 nan 0.000 0.435 24 L N 5.105 126.323 121.223 -0.009 0.000 2.325 24 L HA 0.279 4.619 4.340 -0.001 0.000 0.284 24 L C -0.468 176.393 176.870 -0.016 0.000 1.089 24 L CA -0.057 54.776 54.840 -0.012 0.000 0.836 24 L CB 0.341 42.391 42.059 -0.014 0.000 1.184 24 L HN 0.577 nan 8.230 nan 0.000 0.444 25 D N 1.835 122.226 120.400 -0.016 0.000 2.446 25 D HA 0.106 4.746 4.640 -0.001 0.000 0.251 25 D C 1.182 177.471 176.300 -0.018 0.000 1.137 25 D CA -0.383 53.605 54.000 -0.019 0.000 0.890 25 D CB 1.474 42.263 40.800 -0.018 0.000 1.071 25 D HN 0.569 nan 8.370 nan 0.000 0.528 26 T N -0.233 114.308 114.554 -0.021 0.000 3.007 26 T HA 0.000 4.350 4.350 -0.001 0.000 0.270 26 T C 1.691 176.380 174.700 -0.019 0.000 1.107 26 T CA 0.770 62.859 62.100 -0.018 0.000 1.118 26 T CB 0.046 68.903 68.868 -0.018 0.000 0.889 26 T HN 0.301 nan 8.240 nan 0.000 0.506 27 G N 0.632 109.418 108.800 -0.024 0.000 2.985 27 G HA2 0.491 4.450 3.960 -0.001 0.000 0.209 27 G HA3 0.491 4.450 3.960 -0.001 0.000 0.209 27 G C 0.462 175.347 174.900 -0.025 0.000 1.165 27 G CA 0.019 45.103 45.100 -0.026 0.000 0.776 27 G HN 0.812 nan 8.290 nan 0.000 0.541 28 A N 0.540 123.348 122.820 -0.020 0.000 2.260 28 A HA 0.512 4.831 4.320 -0.001 0.000 0.308 28 A C 0.760 178.338 177.584 -0.010 0.000 1.254 28 A CA -0.468 51.558 52.037 -0.018 0.000 0.874 28 A CB 0.748 19.739 19.000 -0.016 0.000 1.153 28 A HN 0.062 nan 8.150 nan 0.000 0.527 29 D N 1.034 121.429 120.400 -0.007 0.000 2.117 29 D HA -0.058 4.582 4.640 -0.001 0.000 0.198 29 D C -0.037 176.268 176.300 0.008 0.000 0.982 29 D CA 1.568 55.569 54.000 0.002 0.000 0.828 29 D CB 0.197 41.001 40.800 0.006 0.000 0.967 29 D HN 0.691 nan 8.370 nan 0.000 0.464 30 D N -0.305 120.101 120.400 0.009 0.000 2.433 30 D HA 0.190 4.830 4.640 -0.001 0.000 0.236 30 D C -0.326 175.982 176.300 0.013 0.000 1.026 30 D CA -0.417 53.594 54.000 0.017 0.000 0.884 30 D CB 1.422 42.238 40.800 0.027 0.000 1.384 30 D HN -0.269 nan 8.370 nan 0.000 0.477 31 T N 0.652 115.216 114.554 0.018 0.000 2.870 31 T HA 0.335 4.685 4.350 -0.001 0.000 0.300 31 T C 0.097 174.808 174.700 0.018 0.000 0.989 31 T CA -0.208 61.900 62.100 0.015 0.000 1.139 31 T CB 0.531 69.409 68.868 0.017 0.000 0.920 31 T HN 0.113 nan 8.240 nan 0.000 0.537 32 V N 5.371 125.290 119.914 0.009 0.000 2.577 32 V HA 0.499 4.618 4.120 -0.001 0.000 0.303 32 V C -0.555 175.539 176.094 -0.001 0.000 1.042 32 V CA -0.955 61.350 62.300 0.009 0.000 0.872 32 V CB 1.706 33.531 31.823 0.004 0.000 0.998 32 V HN 0.692 nan 8.190 nan 0.000 0.423 33 I N 2.381 122.948 120.570 -0.004 0.000 2.646 33 I HA 0.486 4.655 4.170 -0.001 0.000 0.299 33 I C 0.545 176.649 176.117 -0.021 0.000 1.036 33 I CA -0.806 60.485 61.300 -0.016 0.000 1.074 33 I CB 2.130 40.114 38.000 -0.026 0.000 1.258 33 I HN 0.691 nan 8.210 nan 0.000 0.430 34 E N 3.055 123.241 120.200 -0.023 0.000 2.438 34 E HA -0.011 4.338 4.350 -0.001 0.000 0.261 34 E C -0.185 176.393 176.600 -0.036 0.000 1.103 34 E CA -0.261 56.123 56.400 -0.025 0.000 0.959 34 E CB 0.528 30.215 29.700 -0.022 0.000 0.958 34 E HN 0.304 nan 8.360 nan 0.000 0.447 35 E N 1.990 122.168 120.200 -0.037 0.000 2.652 35 E HA -0.055 4.295 4.350 -0.001 0.000 0.255 35 E C 0.016 176.584 176.600 -0.054 0.000 0.952 35 E CA 0.970 57.341 56.400 -0.048 0.000 0.947 35 E CB 0.081 29.755 29.700 -0.043 0.000 0.912 35 E HN 0.382 nan 8.360 nan 0.000 0.489 36 M N -0.951 118.604 119.600 -0.075 0.000 2.682 36 M HA 0.364 4.844 4.480 -0.001 0.000 0.272 36 M C -0.841 175.388 176.300 -0.118 0.000 1.232 36 M CA -0.992 54.257 55.300 -0.085 0.000 0.849 36 M CB 1.812 34.358 32.600 -0.090 0.000 1.695 36 M HN 0.153 nan 8.290 nan 0.000 0.481 37 S N 1.568 117.205 115.700 -0.104 0.000 2.562 37 S HA 0.824 5.293 4.470 -0.001 0.000 0.275 37 S C -0.597 173.879 174.600 -0.207 0.000 1.281 37 S CA -0.715 57.414 58.200 -0.118 0.000 1.045 37 S CB 0.931 64.101 63.200 -0.049 0.000 0.962 37 S HN 0.656 nan 8.310 nan 0.000 0.503 38 L N 1.862 122.875 121.223 -0.350 0.000 2.333 38 L HA 0.606 4.945 4.340 -0.001 0.000 0.263 38 L C -2.458 174.314 176.870 -0.164 0.000 1.014 38 L CA -2.545 52.045 54.840 -0.417 0.000 0.820 38 L CB 2.164 43.689 42.059 -0.891 0.000 1.352 38 L HN 0.474 nan 8.230 nan 0.000 0.421 39 P HA 0.472 nan 4.420 nan 0.000 0.276 39 P C -0.042 177.386 177.300 0.213 0.000 1.244 39 P CA 0.114 63.264 63.100 0.083 0.000 0.801 39 P CB 0.963 32.690 31.700 0.046 0.000 1.006 40 G N 0.240 109.176 108.800 0.226 0.000 2.698 40 G HA2 -0.109 3.851 3.960 -0.001 0.000 0.225 40 G HA3 -0.109 3.851 3.960 -0.001 0.000 0.225 40 G C -0.833 174.235 174.900 0.281 0.000 1.345 40 G CA -0.868 44.364 45.100 0.220 0.000 0.871 40 G HN 0.615 nan 8.290 nan 0.000 0.540 41 R N 0.009 120.596 120.500 0.144 0.000 2.615 41 R HA 0.695 5.034 4.340 -0.001 0.000 0.270 41 R C 0.629 176.932 176.300 0.005 0.000 1.081 41 R CA 0.091 56.194 56.100 0.005 0.000 1.154 41 R CB 0.284 30.540 30.300 -0.074 0.000 1.063 41 R HN 0.844 nan 8.270 nan 0.000 0.519 42 W N 0.152 121.292 121.300 -0.267 0.000 3.047 42 W HA 0.598 5.258 4.660 0.000 0.000 0.341 42 W C -1.320 175.046 176.519 -0.256 0.000 1.225 42 W CA -1.024 56.042 57.345 -0.467 0.000 1.150 42 W CB 0.821 29.630 29.460 -1.086 0.000 1.470 42 W HN 0.530 nan 8.180 nan 0.000 0.578 43 K N 1.124 121.591 120.400 0.112 0.000 2.477 43 K HA 0.618 4.937 4.320 -0.001 0.000 0.255 43 K C -2.954 173.823 176.600 0.295 0.000 0.952 43 K CA -1.762 54.558 56.287 0.055 0.000 0.826 43 K CB 2.727 35.205 32.500 -0.037 0.000 1.331 43 K HN 0.006 nan 8.250 nan 0.000 0.437 44 P HA 0.184 nan 4.420 nan 0.000 0.274 44 P C -1.368 176.006 177.300 0.122 0.000 1.231 44 P CA -0.310 62.933 63.100 0.238 0.000 0.790 44 P CB 1.029 32.859 31.700 0.218 0.000 0.951 45 K N 1.629 122.090 120.400 0.103 0.000 2.532 45 K HA 0.533 4.853 4.320 -0.001 0.000 0.265 45 K C -1.081 175.573 176.600 0.090 0.000 0.948 45 K CA -0.739 55.598 56.287 0.084 0.000 0.842 45 K CB 1.615 34.165 32.500 0.082 0.000 1.392 45 K HN 0.361 nan 8.250 nan 0.000 0.436 46 M N 5.055 124.718 119.600 0.106 0.000 2.294 46 M HA 0.448 4.928 4.480 -0.001 0.000 0.335 46 M C -0.316 176.155 176.300 0.286 0.000 1.079 46 M CA -0.819 54.588 55.300 0.178 0.000 0.982 46 M CB 1.064 33.729 32.600 0.107 0.000 1.651 46 M HN 0.568 nan 8.290 nan 0.000 0.437 47 I N -0.559 120.185 120.570 0.289 0.000 2.608 47 I HA 1.000 5.170 4.170 -0.001 0.000 0.295 47 I C -0.240 175.821 176.117 -0.094 0.000 1.049 47 I CA -0.789 60.603 61.300 0.153 0.000 1.063 47 I CB 2.344 40.372 38.000 0.047 0.000 1.248 47 I HN 0.657 nan 8.210 nan 0.000 0.424 48 G N 2.263 110.740 108.800 -0.538 0.000 2.482 48 G HA2 0.809 4.768 3.960 -0.001 0.000 0.317 48 G HA3 0.809 4.768 3.960 -0.001 0.000 0.317 48 G C -0.734 173.835 174.900 -0.552 0.000 1.241 48 G CA -0.582 43.795 45.100 -1.205 0.000 0.967 48 G HN 1.123 nan 8.290 nan 0.000 0.482 49 G N -0.386 108.152 108.800 -0.437 0.000 2.753 49 G HA2 0.420 4.379 3.960 -0.001 0.000 0.303 49 G HA3 0.420 4.379 3.960 -0.001 0.000 0.303 49 G C 0.860 175.654 174.900 -0.176 0.000 1.242 49 G CA -0.459 44.503 45.100 -0.231 0.000 0.810 49 G HN 0.546 nan 8.290 nan 0.000 0.515 50 I N 1.067 121.572 120.570 -0.109 0.000 2.064 50 I HA -0.245 3.924 4.170 -0.001 0.000 0.234 50 I C 3.003 179.084 176.117 -0.061 0.000 1.019 50 I CA 2.431 63.686 61.300 -0.074 0.000 1.301 50 I CB -0.509 37.460 38.000 -0.051 0.000 1.017 50 I HN 0.765 nan 8.210 nan 0.000 0.392 51 G N 0.151 108.924 108.800 -0.044 0.000 5.659 51 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.223 51 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.223 51 G C 0.848 175.739 174.900 -0.015 0.000 1.011 51 G CA 1.451 46.536 45.100 -0.025 0.000 0.508 51 G HN 1.168 nan 8.290 nan 0.000 0.935 52 G N -2.217 106.549 108.800 -0.056 0.000 2.378 52 G HA2 0.185 4.144 3.960 -0.001 0.000 0.198 52 G HA3 0.185 4.144 3.960 -0.001 0.000 0.198 52 G C -0.437 174.391 174.900 -0.120 0.000 1.223 52 G CA -0.402 44.693 45.100 -0.008 0.000 1.088 52 G HN 0.676 nan 8.290 nan 0.000 0.530 53 F N 0.896 120.848 119.950 0.003 0.000 2.470 53 F HA 0.797 5.323 4.527 -0.001 0.000 0.329 53 F C 1.075 176.877 175.800 0.003 0.000 1.072 53 F CA -0.273 57.730 58.000 0.004 0.000 0.989 53 F CB 1.748 40.751 39.000 0.005 0.000 1.193 53 F HN 0.642 nan 8.300 nan 0.000 0.481 54 I N -0.606 120.070 120.570 0.176 0.000 2.785 54 I HA 0.559 4.729 4.170 -0.001 0.000 0.302 54 I C -1.055 175.134 176.117 0.121 0.000 1.069 54 I CA -1.110 60.257 61.300 0.112 0.000 1.045 54 I CB 2.135 40.165 38.000 0.050 0.000 1.236 54 I HN 0.464 nan 8.210 nan 0.000 0.429 55 K N 4.431 124.878 120.400 0.079 0.000 2.201 55 K HA 0.629 4.949 4.320 -0.001 0.000 0.278 55 K C -0.804 175.817 176.600 0.034 0.000 1.027 55 K CA -0.568 55.756 56.287 0.062 0.000 0.909 55 K CB 1.412 33.940 32.500 0.047 0.000 1.062 55 K HN 0.680 nan 8.250 nan 0.000 0.465 56 V N 0.853 120.788 119.914 0.035 0.000 3.074 56 V HA 0.617 4.736 4.120 -0.001 0.000 0.314 56 V C -0.899 175.186 176.094 -0.015 0.000 1.117 56 V CA -1.259 61.044 62.300 0.006 0.000 1.014 56 V CB 1.782 33.623 31.823 0.030 0.000 1.057 56 V HN 0.759 nan 8.190 nan 0.000 0.438 57 R N 1.672 122.120 120.500 -0.086 0.000 2.294 57 R HA 0.447 4.787 4.340 -0.001 0.000 0.319 57 R C -0.589 175.706 176.300 -0.009 0.000 0.984 57 R CA -0.399 55.598 56.100 -0.172 0.000 0.861 57 R CB 1.640 31.566 30.300 -0.623 0.000 1.104 57 R HN 0.888 nan 8.270 nan 0.000 0.451 58 Q N 3.613 123.437 119.800 0.039 0.000 2.331 58 Q HA 0.182 4.522 4.340 -0.001 0.000 0.257 58 Q C -1.434 174.575 176.000 0.015 0.000 0.957 58 Q CA -0.384 55.464 55.803 0.075 0.000 0.923 58 Q CB 0.642 29.429 28.738 0.081 0.000 1.212 58 Q HN 0.499 nan 8.270 nan 0.000 0.443 59 Y N 2.439 122.811 120.300 0.120 0.000 2.352 59 Y HA 0.312 4.862 4.550 -0.001 0.000 0.339 59 Y C -0.132 175.816 175.900 0.080 0.000 0.992 59 Y CA -0.747 57.426 58.100 0.122 0.000 1.100 59 Y CB 1.464 39.980 38.460 0.093 0.000 1.192 59 Y HN 0.593 nan 8.280 nan 0.000 0.458 60 D N 1.841 122.361 120.400 0.201 0.000 2.326 60 D HA 0.218 4.858 4.640 -0.001 0.000 0.251 60 D C -0.416 175.953 176.300 0.116 0.000 1.023 60 D CA -0.441 53.635 54.000 0.127 0.000 0.966 60 D CB 1.251 42.101 40.800 0.083 0.000 1.156 60 D HN 0.571 nan 8.370 nan 0.000 0.494 61 Q N -0.359 119.490 119.800 0.081 0.000 2.463 61 Q HA -0.158 4.182 4.340 -0.001 0.000 0.299 61 Q C -0.650 175.387 176.000 0.062 0.000 1.353 61 Q CA 0.387 56.228 55.803 0.063 0.000 0.828 61 Q CB -0.857 27.915 28.738 0.055 0.000 1.157 61 Q HN 0.333 nan 8.270 nan 0.000 0.436 62 I N 1.016 121.623 120.570 0.061 0.000 2.392 62 I HA 0.370 4.539 4.170 -0.001 0.000 0.295 62 I C 0.765 176.897 176.117 0.025 0.000 0.985 62 I CA -0.662 60.661 61.300 0.039 0.000 1.221 62 I CB 1.220 39.240 38.000 0.033 0.000 1.366 62 I HN 0.176 nan 8.210 nan 0.000 0.467 63 I N 6.596 127.175 120.570 0.014 0.000 2.365 63 I HA 0.399 4.569 4.170 -0.001 0.000 0.291 63 I C 0.020 176.140 176.117 0.006 0.000 1.004 63 I CA -0.264 61.044 61.300 0.013 0.000 1.311 63 I CB 1.109 39.115 38.000 0.011 0.000 1.401 63 I HN 0.289 nan 8.210 nan 0.000 0.491 64 I N 5.481 126.058 120.570 0.012 0.000 2.608 64 I HA 0.304 4.473 4.170 -0.001 0.000 0.295 64 I C -0.481 175.647 176.117 0.019 0.000 1.049 64 I CA -0.750 60.556 61.300 0.009 0.000 1.063 64 I CB 2.237 40.242 38.000 0.009 0.000 1.248 64 I HN 0.572 nan 8.210 nan 0.000 0.424 65 E N 6.534 126.744 120.200 0.017 0.000 2.115 65 E HA 0.496 4.845 4.350 -0.001 0.000 0.282 65 E C -1.020 175.601 176.600 0.036 0.000 0.987 65 E CA -0.357 56.060 56.400 0.027 0.000 0.797 65 E CB 1.719 31.427 29.700 0.014 0.000 1.086 65 E HN 0.381 nan 8.360 nan 0.000 0.397 66 I N 2.352 122.960 120.570 0.063 0.000 2.382 66 I HA 0.286 4.455 4.170 -0.001 0.000 0.285 66 I C 0.403 176.579 176.117 0.099 0.000 1.007 66 I CA -0.478 60.859 61.300 0.060 0.000 1.142 66 I CB 1.506 39.533 38.000 0.044 0.000 1.289 66 I HN 0.726 nan 8.210 nan 0.000 0.453 67 A N 4.888 127.751 122.820 0.072 0.000 2.745 67 A HA -0.102 4.217 4.320 -0.001 0.000 0.296 67 A C 1.517 179.188 177.584 0.144 0.000 1.500 67 A CA 0.996 53.088 52.037 0.091 0.000 0.766 67 A CB -1.851 17.197 19.000 0.080 0.000 1.030 67 A HN 1.805 nan 8.150 nan 0.000 0.489 68 G N -2.359 106.490 108.800 0.081 0.000 2.179 68 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.260 68 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.260 68 G C -0.037 174.813 174.900 -0.084 0.000 0.977 68 G CA 0.672 45.775 45.100 0.004 0.000 0.641 68 G HN 1.537 nan 8.290 nan 0.000 0.533 69 H N 0.918 119.989 119.070 0.002 0.000 2.481 69 H HA 0.349 4.905 4.556 -0.001 0.000 0.333 69 H C 0.099 175.428 175.328 0.002 0.000 1.066 69 H CA -0.506 55.543 56.048 0.002 0.000 1.209 69 H CB 1.113 30.877 29.762 0.003 0.000 1.445 69 H HN 0.228 nan 8.280 nan 0.000 0.488 70 K N 1.830 122.276 120.400 0.078 0.000 2.218 70 K HA 0.607 4.926 4.320 -0.001 0.000 0.276 70 K C -0.469 176.168 176.600 0.061 0.000 1.022 70 K CA -0.510 55.808 56.287 0.052 0.000 0.946 70 K CB 1.446 33.959 32.500 0.020 0.000 1.000 70 K HN 0.570 nan 8.250 nan 0.000 0.468 71 A N 3.101 125.948 122.820 0.045 0.000 2.539 71 A HA 0.652 4.971 4.320 -0.001 0.000 0.296 71 A C -1.484 176.118 177.584 0.029 0.000 1.073 71 A CA -0.774 51.285 52.037 0.038 0.000 0.700 71 A CB 1.202 20.224 19.000 0.036 0.000 1.296 71 A HN 0.774 nan 8.150 nan 0.000 0.405 72 I N 0.914 121.501 120.570 0.028 0.000 2.545 72 I HA 0.786 4.955 4.170 -0.001 0.000 0.292 72 I C 0.231 176.367 176.117 0.030 0.000 1.040 72 I CA 0.290 61.607 61.300 0.028 0.000 1.068 72 I CB 2.095 40.112 38.000 0.027 0.000 1.251 72 I HN 1.198 nan 8.210 nan 0.000 0.424 73 G N 3.615 112.436 108.800 0.036 0.000 2.325 73 G HA2 0.173 4.132 3.960 -0.001 0.000 0.295 73 G HA3 0.173 4.132 3.960 -0.001 0.000 0.295 73 G C -1.297 173.635 174.900 0.054 0.000 1.274 73 G CA -0.612 44.512 45.100 0.040 0.000 0.857 73 G HN 0.456 nan 8.290 nan 0.000 0.499 74 T N 0.273 114.862 114.554 0.058 0.000 2.884 74 T HA 0.519 4.868 4.350 -0.001 0.000 0.298 74 T C -0.163 174.583 174.700 0.077 0.000 0.998 74 T CA 0.060 62.207 62.100 0.079 0.000 1.124 74 T CB 1.260 70.170 68.868 0.070 0.000 0.931 74 T HN 0.658 nan 8.240 nan 0.000 0.531 75 V N 5.014 124.993 119.914 0.108 0.000 2.531 75 V HA 0.414 4.533 4.120 -0.001 0.000 0.301 75 V C -0.208 175.973 176.094 0.145 0.000 1.034 75 V CA -0.902 61.453 62.300 0.093 0.000 0.865 75 V CB 1.644 33.498 31.823 0.052 0.000 0.995 75 V HN 0.710 nan 8.190 nan 0.000 0.424 76 L N 5.027 126.309 121.223 0.098 0.000 2.292 76 L HA 0.665 5.004 4.340 -0.001 0.000 0.284 76 L C -0.601 176.314 176.870 0.076 0.000 1.065 76 L CA -0.693 54.206 54.840 0.100 0.000 0.806 76 L CB 1.659 43.756 42.059 0.064 0.000 1.175 76 L HN 0.343 nan 8.230 nan 0.000 0.431 77 V N 2.211 122.177 119.914 0.087 0.000 2.487 77 V HA 0.932 5.051 4.120 -0.001 0.000 0.298 77 V C 0.348 176.437 176.094 -0.009 0.000 1.028 77 V CA -0.246 62.073 62.300 0.032 0.000 0.860 77 V CB 1.307 33.153 31.823 0.038 0.000 0.991 77 V HN 1.024 nan 8.190 nan 0.000 0.427 78 G N 5.158 113.947 108.800 -0.019 0.000 2.341 78 G HA2 0.438 4.397 3.960 -0.001 0.000 0.299 78 G HA3 0.438 4.397 3.960 -0.001 0.000 0.299 78 G C -3.156 171.733 174.900 -0.018 0.000 1.274 78 G CA -0.496 44.590 45.100 -0.025 0.000 0.853 78 G HN 0.381 nan 8.290 nan 0.000 0.493 79 P HA 0.196 nan 4.420 nan 0.000 0.218 79 P C 0.277 177.573 177.300 -0.007 0.000 1.793 79 P CA 0.207 63.301 63.100 -0.010 0.000 0.941 79 P CB -0.096 31.601 31.700 -0.005 0.000 1.919 80 T N 1.945 116.493 114.554 -0.009 0.000 2.884 80 T HA 0.220 4.569 4.350 -0.001 0.000 0.298 80 T C -1.238 173.455 174.700 -0.012 0.000 0.998 80 T CA -1.641 60.452 62.100 -0.011 0.000 1.124 80 T CB 0.501 69.362 68.868 -0.012 0.000 0.931 80 T HN 0.038 nan 8.240 nan 0.000 0.531 81 P HA 0.096 nan 4.420 nan 0.000 0.226 81 P C -0.018 177.275 177.300 -0.011 0.000 1.153 81 P CA 0.491 63.584 63.100 -0.011 0.000 0.777 81 P CB -0.149 31.544 31.700 -0.011 0.000 0.794 82 V N -4.174 115.733 119.914 -0.012 0.000 3.012 82 V HA 0.525 4.645 4.120 -0.001 0.000 0.307 82 V C -1.015 175.072 176.094 -0.012 0.000 1.166 82 V CA -1.379 60.914 62.300 -0.011 0.000 0.974 82 V CB 1.963 33.779 31.823 -0.011 0.000 1.040 82 V HN -0.252 nan 8.190 nan 0.000 0.428 83 N N 2.453 121.146 118.700 -0.011 0.000 2.497 83 N HA 0.530 5.269 4.740 -0.001 0.000 0.271 83 N C -0.256 175.249 175.510 -0.009 0.000 1.142 83 N CA 0.044 53.088 53.050 -0.011 0.000 0.965 83 N CB 1.661 40.141 38.487 -0.011 0.000 1.077 83 N HN 1.164 nan 8.380 nan 0.000 0.462 84 V N -0.065 119.844 119.914 -0.009 0.000 2.588 84 V HA 0.515 4.634 4.120 -0.001 0.000 0.304 84 V C -0.344 175.747 176.094 -0.005 0.000 1.042 84 V CA -1.012 61.283 62.300 -0.008 0.000 0.877 84 V CB 1.857 33.673 31.823 -0.012 0.000 0.996 84 V HN 0.271 nan 8.190 nan 0.000 0.425 85 I N 4.897 125.464 120.570 -0.005 0.000 2.301 85 I HA 0.614 4.784 4.170 -0.001 0.000 0.292 85 I C 1.069 177.184 176.117 -0.004 0.000 1.046 85 I CA 0.371 61.670 61.300 -0.002 0.000 1.282 85 I CB 0.588 38.587 38.000 -0.002 0.000 1.409 85 I HN 0.957 nan 8.210 nan 0.000 0.484 86 G N 5.800 114.600 108.800 -0.001 0.000 2.557 86 G HA2 0.382 4.341 3.960 -0.001 0.000 0.302 86 G HA3 0.382 4.341 3.960 -0.001 0.000 0.302 86 G C 0.902 175.801 174.900 -0.000 0.000 1.311 86 G CA -0.537 44.562 45.100 -0.002 0.000 1.030 86 G HN 0.561 nan 8.290 nan 0.000 0.509 87 R N 0.120 120.620 120.500 -0.001 0.000 2.127 87 R HA -0.140 4.199 4.340 -0.001 0.000 0.238 87 R C 2.384 178.686 176.300 0.004 0.000 1.134 87 R CA 1.465 57.566 56.100 0.000 0.000 0.975 87 R CB -0.174 30.127 30.300 0.001 0.000 0.865 87 R HN 0.703 nan 8.270 nan 0.000 0.447 88 N N 1.229 119.935 118.700 0.009 0.000 2.272 88 N HA -0.190 4.549 4.740 -0.001 0.000 0.185 88 N C 1.468 176.986 175.510 0.013 0.000 1.014 88 N CA 1.449 54.507 53.050 0.013 0.000 0.870 88 N CB -0.189 38.310 38.487 0.020 0.000 0.975 88 N HN 0.313 nan 8.380 nan 0.000 0.433 89 L N -0.344 120.885 121.223 0.010 0.000 2.470 89 L HA 0.227 4.566 4.340 -0.001 0.000 0.219 89 L C 2.384 179.255 176.870 0.001 0.000 1.071 89 L CA -0.023 54.823 54.840 0.010 0.000 0.850 89 L CB -0.138 41.928 42.059 0.013 0.000 1.040 89 L HN -0.029 nan 8.230 nan 0.000 0.475 90 L N 0.338 121.558 121.223 -0.005 0.000 2.079 90 L HA -0.198 4.142 4.340 -0.001 0.000 0.210 90 L C 2.842 179.702 176.870 -0.018 0.000 1.081 90 L CA 1.998 56.828 54.840 -0.016 0.000 0.752 90 L CB -1.031 41.019 42.059 -0.016 0.000 0.896 90 L HN 0.452 nan 8.230 nan 0.000 0.433 91 T N -3.583 110.966 114.554 -0.008 0.000 2.788 91 T HA -0.212 4.137 4.350 -0.001 0.000 0.268 91 T C 1.818 176.514 174.700 -0.007 0.000 1.044 91 T CA 0.880 62.976 62.100 -0.007 0.000 1.139 91 T CB -0.223 68.645 68.868 0.000 0.000 0.867 91 T HN 0.255 nan 8.240 nan 0.000 0.454 92 Q N 1.220 121.020 119.800 -0.001 0.000 2.297 92 Q HA 0.174 4.513 4.340 -0.001 0.000 0.204 92 Q C 2.346 178.349 176.000 0.006 0.000 0.962 92 Q CA 0.905 56.713 55.803 0.009 0.000 0.879 92 Q CB -0.353 28.395 28.738 0.018 0.000 0.947 92 Q HN 0.909 nan 8.270 nan 0.000 0.462 93 I N -3.948 116.610 120.570 -0.019 0.000 3.875 93 I HA 0.379 4.548 4.170 -0.001 0.000 0.329 93 I C 0.741 176.792 176.117 -0.109 0.000 1.295 93 I CA 0.465 61.724 61.300 -0.069 0.000 1.129 93 I CB -0.106 37.822 38.000 -0.120 0.000 1.008 93 I HN 0.093 nan 8.210 nan 0.000 0.413 94 G N 1.878 110.645 108.800 -0.057 0.000 2.221 94 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.265 94 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.265 94 G C 0.325 175.191 174.900 -0.057 0.000 1.041 94 G CA 0.095 45.166 45.100 -0.048 0.000 0.807 94 G HN 0.961 nan 8.290 nan 0.000 0.502 95 A N 0.065 122.851 122.820 -0.058 0.000 2.401 95 A HA 0.839 5.159 4.320 -0.001 0.000 0.259 95 A C 0.798 178.365 177.584 -0.028 0.000 1.103 95 A CA 1.013 53.019 52.037 -0.051 0.000 0.789 95 A CB 0.582 19.553 19.000 -0.048 0.000 1.035 95 A HN 1.894 nan 8.150 nan 0.000 0.491 96 T N -0.189 114.352 114.554 -0.022 0.000 2.903 96 T HA 0.584 4.933 4.350 -0.001 0.000 0.299 96 T C -0.849 173.856 174.700 0.008 0.000 1.093 96 T CA -0.730 61.367 62.100 -0.006 0.000 1.002 96 T CB 1.087 69.950 68.868 -0.009 0.000 1.127 96 T HN 0.543 nan 8.240 nan 0.000 0.488 97 L N 2.477 123.720 121.223 0.034 0.000 2.275 97 L HA 0.554 4.893 4.340 -0.001 0.000 0.288 97 L C -0.546 176.397 176.870 0.121 0.000 1.046 97 L CA -0.366 54.519 54.840 0.076 0.000 0.805 97 L CB 0.660 42.780 42.059 0.101 0.000 1.193 97 L HN 0.735 nan 8.230 nan 0.000 0.426 98 N N 5.432 124.213 118.700 0.136 0.000 2.296 98 N HA 0.642 5.382 4.740 -0.001 0.000 0.294 98 N C -1.296 174.347 175.510 0.222 0.000 1.033 98 N CA -0.189 52.915 53.050 0.090 0.000 0.839 98 N CB 2.309 40.807 38.487 0.018 0.000 1.395 98 N HN 0.466 nan 8.380 nan 0.000 0.479 99 F N 0.000 119.927 119.950 -0.039 0.000 2.286 99 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 99 F CA 0.000 57.975 58.000 -0.042 0.000 1.383 99 F CB 0.000 38.970 39.000 -0.050 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574